N-[2-(chloromethyl)phenyl]-4-phenylbutanamide

C17H18ClNO — CID 114298062

IUPACN-[2-(chloromethyl)phenyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)Nc1ccccc1CCl
InChIInChI=1S/C17H18ClNO/c18-13-15-10-4-5-11-16(15)19-17(20)12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,19,20)
InChIKeySCMOZWDWYMVCTC-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.39
Rot. Bonds6

About N-[2-(chloromethyl)phenyl]-4-phenylbutanamide

N-[2-(chloromethyl)phenyl]-4-phenylbutanamide (PubChem CID 114298062) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-4-phenylbutanamide
PubChem CID114298062
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC NameN-[2-(chloromethyl)phenyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)Nc1ccccc1CCl
InChIInChI=1S/C17H18ClNO/c18-13-15-10-4-5-11-16(15)19-17(20)12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,19,20)
InChIKeySCMOZWDWYMVCTC-UHFFFAOYSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzylphenyl)-4-hydroxybutanamide
CID 79205131
N-(3-amino-2-methylphenyl)-4-phenylbutanamide
CID 28939602
N-[2-(2,2-dimethylpropyl)phenyl]-3-phenylpropanamide
CID 59836533
N,N'-bis[2-(3-phenylpropoxy)phenyl]decanediamide
CID 17131518
N-(2-ethylphenyl)-3-(2-phenylethylamino)propanamide
CID 109024292
N-(6-chloro-2-methyl-3-pyridinyl)-4-phenylbutanamide
CID 107300978
4-chloro-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]butanamide
CID 63307585
3-phenyl-N-[5-(3-phenylpropanoylamino)naphthalen-1-yl]propanamide
CID 1010239
N-[2-(chloromethyl)phenyl]-2-cyclopropylacetamide
CID 114298279
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 842100
2-[2-(3-pyridin-4-ylpropanoylamino)phenyl]acetic acid
CID 81455570
3-[2-(5-aminopentanoylamino)phenyl]propanoic acid
CID 107273556

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)phenyl]-4-phenylbutanamide?
The IUPAC name of N-[2-(chloromethyl)phenyl]-4-phenylbutanamide (CID 114298062) is N-[2-(chloromethyl)phenyl]-4-phenylbutanamide.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-4-phenylbutanamide?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-4-phenylbutanamide is O=C(CCCc1ccccc1)Nc1ccccc1CCl.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-4-phenylbutanamide?
The InChIKey is SCMOZWDWYMVCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c18-13-15-10-4-5-11-16(15)19-17(20)12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,19,20).
What are the key properties of N-[2-(chloromethyl)phenyl]-4-phenylbutanamide?
N-[2-(chloromethyl)phenyl]-4-phenylbutanamide has a molecular weight of 287.79 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-4-phenylbutanamide is sourced from PubChem (CID 114298062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).